[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

C72H130O6 — CID 165242968

About [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (PubChem CID 165242968) has the molecular formula C72H130O6 and a molecular weight of 1091.83 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• PubChem CID: 165242968
• Molecular Formula: C72H130O6
• Molecular Weight: 1091.83 g/mol
• Exact Mass: 1090.99
• IUPAC Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C72H130O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-40-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-41-32-29-26-23-20-17-14-11-8-5-2/h22,25,27,29-33,35-36,69H,4-21,23-24,26,28,34,37-68H2,1-3H3/b25-22-,30-27-,32-29-,33-31-,36-35-
• InChIKey: KNMNHDXTVWBZBF-PJSCQNNJSA-N
• XLogP: 23.50
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.83
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (CID 165242968) is [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The InChIKey is KNMNHDXTVWBZBF-PJSCQNNJSA-N. The full InChI is InChI=1S/C72H130O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-40-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-41-32-29-26-23-20-17-14-11-8-5-2/h22,25,27,29-33,35-36,69H,4-21,23-24,26,28,34,37-68H2,1-3H3/b25-22-,30-27-,32-29-,33-31-,36-35-.

What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate has a molecular weight of 1091.83 g/mol, XLogP of 23.50, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is sourced from PubChem (CID 165242968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).